Published August 26, 2024
| Version 6.0.0
Software
Open
qcscine/readuct: Release 6.0.0
Creators
- 1. Department of Chemistry and Applied Biosciences, ETH Zurich
Description
Changes:
- Add test for QM/MM transition state optimization
- Improve automatic mode selection by introducing a mode score considering a weighted sum of the contributions of the relevant atoms and the wavenumber of the mode.
- Add the option to export the selected mode of a transition state optimization.
- Enable thermochemistry calculations for single atoms
- The one-electron integrals may be written to file through a dedicated integral evaluation task
- Separated energy and gradient contributions in QM/MM can be requested with the keyword "require_partial_energies", and "require_partial_gradients" in the single-point task.
Files
qcscine/readuct-6.0.0.zip
Files
(183.7 kB)
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md5:940324f18dd8769d5a942294e63fd19b
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Additional details
Related works
- Is supplement to
- Software: https://github.com/qcscine/readuct/tree/6.0.0 (URL)